N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

C13H22N2O2S2 — CID 107555987

IUPACN-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C13H22N2O2S2/c1-2-5-14-10-12-3-4-13(18-12)11-15-6-8-19(16,17)9-7-15/h3-4,14H,2,5-11H2,1H3
InChIKeyNKKLWPFXHMMNHO-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.48
Rot. Bonds6

About N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107555987) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID107555987
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC NameN-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C13H22N2O2S2/c1-2-5-14-10-12-3-4-13(18-12)11-15-6-8-19(16,17)9-7-15/h3-4,14H,2,5-11H2,1H3
InChIKeyNKKLWPFXHMMNHO-UHFFFAOYSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107555665
N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107555984
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555450
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62560429
N-[[5-[(3,3-dimethylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107557194
N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107556991
N-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62431812
N-[[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107556729
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558011
N-[[5-[(2,3,5-trimethylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107557570
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 79382475

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (CID 107555987) is N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(CN2CCS(=O)(=O)CC2)s1.
What is the InChIKey of N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is NKKLWPFXHMMNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-2-5-14-10-12-3-4-13(18-12)11-15-6-8-19(16,17)9-7-15/h3-4,14H,2,5-11H2,1H3.
What are the key properties of N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 302.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107555987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).